PubChemLite - Schembl4134658 (C33H31N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC7=C(CCCC7)C=C6

InChI

InChI=1S/C33H31N3O2/c37-33(38)26-14-17-31-30(20-26)35-32(36(31)27-8-2-1-3-9-27)25-13-16-29-24(19-25)12-15-28(34-29)23-11-10-21-6-4-5-7-22(21)18-23/h10-20,27H,1-9H2,(H,37,38)

InChIKey

SZVUWRWTEMALQL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.24892	223.1
[M+Na]+	524.23086	226.9
[M-H]-	500.23436	231.2
[M+NH4]+	519.27546	227.5
[M+K]+	540.20480	217.2
[M+H-H2O]+	484.23890	208.1
[M+HCOO]-	546.23984	230.3
[M+CH3COO]-	560.25549	227.3
[M+Na-2H]-	522.21631	220.5
[M]+	501.24109	216.8
[M]-	501.24219	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.24892

223.1

[M+Na]+

524.23086

226.9

[M-H]-

500.23436

231.2

[M+NH4]+

519.27546

227.5

[M+K]+

540.20480

217.2

[M+H-H2O]+

484.23890

208.1

[M+HCOO]-

546.23984

230.3

[M+CH3COO]-

560.25549

227.3

[M+Na-2H]-

522.21631

220.5

[M]+

501.24109

216.8

[M]-

501.24219

216.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4134658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe